4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(morpholin-4-yl)-3-oxopropyl]benzamide

• ChemBase编号: 435794
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nc(cc1C)C)NCCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-15-13-16(2)24(22-15)14-17-3-5-18(6-4-17)20(26)21-8-7-19(25)23-9-11-27-12-10-23/h3-6,13H,7-12,14H2,1-2H3,(H,21,26)
• InChIKey: LJHHCOADEWJRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(morpholin-4-yl)-3-oxopropyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(morpholin-4-yl)-3-oxopropyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(4-morpholinyl)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.054711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6649637
• LogD (pH = 7.4): 0.667697
• Log P: 0.66773194
• 摩尔折射率: 114.7644 cm^3
• 极化性: 38.931095 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6